N-[(2,5-dichlorophenyl)carbamothioyl]benzamide

Base Information

• Chemical Name: N-[(2,5-dichlorophenyl)carbamothioyl]benzamide
• CAS No.: 6281-57-8
• Molecular Formula: C14H10Cl2N2OS
• Molecular Weight: 325.218
• NSC Number: 5815
• UNII: CBT5NEC8SY
• DSSTox Substance ID: DTXSID00211912
• Nikkaji Number: J49.074A
• ChEMBL ID: CHEMBL2236349
• Mol file: 6281-57-8.mol

Synonyms:N-[(2,5-dichlorophenyl)carbamothioyl]benzamide;6281-57-8;USAF K-1466;N'-Benzoyl-N-(2,5-dichlorophenyl)thiourea;Urea, 1-benzoyl-3-(2,5-dichlorophenyl)-2-thio-;CBT5NEC8SY;3-Benzoyl-1-(2,5-dichlorophenyl)-2-thiourea;CHEMBL2236349;NSC-5815;Benzamide, N-(((2,5-dichlorophenyl)amino)thioxomethyl)-;1-Benzoyl-3-(2,5-dichloro-phenyl)-thiourea;NSC 5815;BRN 2151421;NSC5815;6391-51-1;UNII-CBT5NEC8SY;3-12-00-01400 (Beilstein Handbook Reference);WLN: GR DG EMYUS&MVR;Urea,5-dichlorophenyl)-2-thio-;DTXSID00211912;BDBM50443471;STK048325;AKOS002342478;PD119524;N-benzoyl-N'-(2,5-dichlorophenyl)thiourea;Benzamide,5-dichlorophenyl)amino]thioxomethyl]-;AB00106871-01;AP-970/40178070;N-(((2,5-DICHLOROPHENYL)AMINO)THIOXOMETHYL)BENZAMIDE

Chemical Property of N-[(2,5-dichlorophenyl)carbamothioyl]benzamide

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 73.22000
• Density: 1.461g/cm³
• LogP: 4.58410
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 323.9890895
• Heavy Atom Count: 20
• Complexity: 361

Purity/Quality:

99% ^*data from raw suppliers

N-[(2,5-DICHLOROPHENYL)CARBAMOTHIOYL]BENZAMIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C=CC(=C2)Cl)Cl

Technology Process of N-[(2,5-dichlorophenyl)carbamothioyl]benzamide

There total 6 articles about N-[(2,5-dichlorophenyl)carbamothioyl]benzamide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 96.0%

2,5 dichloroaniline (95-82-9) + Benzoyl isothiocyanate (532-55-8) → N-(2,5-dichlorophenyl)-N'-benzoylthiocarbamide (6281-57-8)

Guidance literature:

In tetrahydrofuran; at 60 - 65 ℃; for 0.166667h; Microwave irradiation;

DOI:10.1016/j.ejmech.2013.10.012

Reference yield:

2,5 dichloroaniline (95-82-9) + benzoyl chloride (98-88-4) → N-(2,5-dichlorophenyl)-N'-benzoylthiocarbamide (6281-57-8)

Guidance literature:

benzoyl chloride; With ammonium thiocyanate; In acetone; at 20 ℃; for 2h;

2,5 dichloroaniline; In acetone; at 20 ℃; for 12h;

DOI:10.1016/j.bioorg.2020.104271

Reference yield:

benzoic acid (65-85-0,8013-63-6) → N-(2,5-dichlorophenyl)-N'-benzoylthiocarbamide (6281-57-8)

Guidance literature:

Multi-step reaction with 3 steps

1: thionyl chloride / N,N-dimethyl-formamide

2: tetrahydrofuran

3: tetrahydrofuran / 0.17 h / 60 - 65 °C / Microwave irradiation

With thionyl chloride; In tetrahydrofuran; N,N-dimethyl-formamide;

DOI:10.1016/j.ejmech.2013.10.012

upstream raw materials:

2,5 dichloroaniline

ammonium thiocyanate

benzoyl chloride

Benzoyl isothiocyanate

Downstream raw materials:

1-(2,5-dichlorophenyl)-2-methylisothiouronium iodide

C₂₅H₁₆Cl₂N₄O₄S

C₂₄H₁₃Cl₃N₄O₃S

C₂₅H₁₆Cl₂N₄O₃S